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 3jx7_1_A DATA FIRST_RESID 0 DATA SEQUENCE PMHPFVKALQ EHFTAHQNPE KAEPMARYMK NHFLFLGIQT PERRQLLKDI DATA SEQUENCE IQIHTLPDQK DFQIIIRELW DLPEREFQAA ALDIMQKYKK HINETHIPFL DATA SEQUENCE EELIVTKSWW DSVDSIVPTF LGDIFLKHPE LISAYIPKWI ASDNIWLQRA DATA SEQUENCE AILFQLKYKQ KMDEELLFWI IGQLHSSKEF FIQKAIGWVL REYAKTNPDV DATA SEQUENCE VWEYVQNNEL APLSKREAIK HIKQNYGINN EK 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 P HA 0.000 nan 4.420 nan 0.000 0.216 0 P C 0.000 177.292 177.300 -0.013 0.000 1.155 0 P CA 0.000 63.088 63.100 -0.019 0.000 0.800 0 P CB 0.000 31.685 31.700 -0.026 0.000 0.726 1 M N 2.322 121.913 119.600 -0.014 0.000 2.251 1 M HA 0.072 4.432 4.480 -0.199 0.000 0.343 1 M C 0.307 176.626 176.300 0.032 0.000 1.245 1 M CA 0.163 55.464 55.300 0.002 0.000 1.061 1 M CB 0.254 32.838 32.600 -0.027 0.000 1.723 1 M HN 0.604 nan 8.290 nan 0.000 0.449 2 H N 6.330 125.388 119.070 -0.020 0.000 3.001 2 H HA 0.086 4.523 4.556 -0.198 0.000 0.334 2 H C -2.056 173.274 175.328 0.004 0.000 1.034 2 H CA -0.523 55.528 56.048 0.004 0.000 1.420 2 H CB 0.748 30.526 29.762 0.027 0.000 1.405 2 H HN 0.454 nan 8.280 nan 0.000 0.593 3 P HA -0.182 nan 4.420 nan 0.000 0.218 3 P C 1.019 178.356 177.300 0.062 0.000 1.148 3 P CA 1.095 64.193 63.100 -0.004 0.000 0.822 3 P CB -0.013 31.650 31.700 -0.061 0.000 0.784 4 F N -0.027 120.063 119.950 0.234 0.000 2.146 4 F HA -0.155 4.253 4.527 -0.200 0.000 0.298 4 F C 1.964 177.719 175.800 -0.075 0.000 1.096 4 F CA 1.210 59.208 58.000 -0.004 0.000 1.275 4 F CB -0.586 38.446 39.000 0.054 0.000 1.008 4 F HN -0.313 nan 8.300 nan 0.000 0.480 5 V N 0.477 120.484 119.914 0.156 0.000 2.358 5 V HA -0.280 3.721 4.120 -0.199 0.000 0.246 5 V C 2.368 178.373 176.094 -0.149 0.000 1.047 5 V CA 2.089 64.375 62.300 -0.023 0.000 1.035 5 V CB -0.725 31.107 31.823 0.015 0.000 0.658 5 V HN 0.207 nan 8.190 nan 0.000 0.452 6 K N 1.388 121.730 120.400 -0.096 0.000 2.063 6 K HA -0.126 4.075 4.320 -0.199 0.000 0.208 6 K C 2.058 178.574 176.600 -0.141 0.000 1.048 6 K CA 1.922 58.142 56.287 -0.113 0.000 0.928 6 K CB -0.824 31.635 32.500 -0.068 0.000 0.713 6 K HN 0.377 nan 8.250 nan 0.000 0.442 7 A N 0.378 123.065 122.820 -0.222 0.000 1.902 7 A HA -0.112 4.088 4.320 -0.199 0.000 0.217 7 A C 2.167 179.624 177.584 -0.210 0.000 1.181 7 A CA 1.605 53.494 52.037 -0.246 0.000 0.623 7 A CB -0.712 17.972 19.000 -0.526 0.000 0.818 7 A HN 0.345 nan 8.150 nan 0.000 0.443 8 L N -0.340 120.670 121.223 -0.356 0.000 2.056 8 L HA -0.186 4.035 4.340 -0.199 0.000 0.207 8 L C 2.625 179.356 176.870 -0.231 0.000 1.078 8 L CA 2.477 57.083 54.840 -0.389 0.000 0.749 8 L CB -0.612 41.123 42.059 -0.541 0.000 0.901 8 L HN 0.617 nan 8.230 nan 0.000 0.433 9 Q N -0.599 119.114 119.800 -0.144 0.000 2.061 9 Q HA -0.261 3.959 4.340 -0.199 0.000 0.204 9 Q C 2.022 178.114 176.000 0.153 0.000 0.984 9 Q CA 2.168 57.978 55.803 0.013 0.000 0.846 9 Q CB -0.093 28.506 28.738 -0.231 0.000 0.902 9 Q HN 0.629 nan 8.270 nan 0.000 0.421 10 E N -0.813 119.438 120.200 0.084 0.000 2.077 10 E HA -0.239 3.991 4.350 -0.199 0.000 0.193 10 E C 2.018 178.764 176.600 0.242 0.000 0.989 10 E CA 1.266 57.745 56.400 0.131 0.000 0.800 10 E CB -0.174 29.577 29.700 0.085 0.000 0.746 10 E HN 0.436 nan 8.360 nan 0.000 0.452 11 H N -0.180 118.983 119.070 0.156 0.000 2.357 11 H HA -0.096 4.340 4.556 -0.199 0.000 0.301 11 H C 1.665 177.258 175.328 0.442 0.000 1.082 11 H CA 1.275 57.483 56.048 0.265 0.000 1.342 11 H CB -0.140 29.749 29.762 0.212 0.000 1.389 11 H HN 0.055 nan 8.280 nan 0.000 0.511 12 F N 0.360 120.388 119.950 0.130 0.000 2.102 12 F HA -0.172 4.235 4.527 -0.201 0.000 0.298 12 F C 2.695 178.524 175.800 0.048 0.000 1.105 12 F CA 1.700 59.711 58.000 0.018 0.000 1.239 12 F CB -1.171 37.809 39.000 -0.034 0.000 0.991 12 F HN 0.162 nan 8.300 nan 0.000 0.474 13 T N -0.115 114.631 114.554 0.320 0.000 2.788 13 T HA -0.131 4.099 4.350 -0.199 0.000 0.268 13 T C 2.207 176.966 174.700 0.098 0.000 1.044 13 T CA 1.215 63.431 62.100 0.193 0.000 1.139 13 T CB -0.599 68.380 68.868 0.185 0.000 0.867 13 T HN 0.256 nan 8.240 nan 0.000 0.454 14 A N 0.762 123.635 122.820 0.088 0.000 2.125 14 A HA -0.108 4.093 4.320 -0.199 0.000 0.219 14 A C 1.562 178.990 177.584 -0.260 0.000 1.156 14 A CA 1.009 53.008 52.037 -0.062 0.000 0.671 14 A CB -0.446 18.529 19.000 -0.041 0.000 0.794 14 A HN 0.614 nan 8.150 nan 0.000 0.459 15 H N -0.275 118.765 119.070 -0.049 0.000 2.486 15 H HA 0.117 4.554 4.556 -0.199 0.000 0.284 15 H C 0.174 175.451 175.328 -0.085 0.000 1.103 15 H CA 0.007 55.999 56.048 -0.092 0.000 1.089 15 H CB -0.008 29.646 29.762 -0.180 0.000 1.603 15 H HN 0.854 nan 8.280 nan 0.000 0.557 16 Q N 1.109 120.919 119.800 0.016 0.000 2.454 16 Q HA 0.071 4.291 4.340 -0.199 0.000 0.247 16 Q C -0.198 175.800 176.000 -0.004 0.000 1.028 16 Q CA -0.156 55.650 55.803 0.005 0.000 0.910 16 Q CB 1.048 29.800 28.738 0.024 0.000 1.276 16 Q HN 0.012 nan 8.270 nan 0.000 0.489 17 N N 2.015 120.712 118.700 -0.006 0.000 2.648 17 N HA 0.264 4.885 4.740 -0.199 0.000 0.261 17 N C -2.440 173.068 175.510 -0.003 0.000 1.138 17 N CA -2.088 50.956 53.050 -0.009 0.000 0.804 17 N CB 1.619 40.094 38.487 -0.020 0.000 1.237 17 N HN 0.349 nan 8.380 nan 0.000 0.532 18 P HA -0.026 nan 4.420 nan 0.000 0.220 18 P C 0.614 177.913 177.300 -0.002 0.000 1.148 18 P CA 1.104 64.209 63.100 0.008 0.000 0.803 18 P CB 0.704 32.409 31.700 0.008 0.000 0.782 19 E N -0.017 120.177 120.200 -0.010 0.000 2.077 19 E HA -0.142 4.088 4.350 -0.199 0.000 0.193 19 E C 1.865 178.448 176.600 -0.028 0.000 0.989 19 E CA 1.239 57.629 56.400 -0.017 0.000 0.800 19 E CB -0.499 29.190 29.700 -0.017 0.000 0.746 19 E HN 0.259 nan 8.360 nan 0.000 0.452 20 K N 0.018 120.398 120.400 -0.034 0.000 2.228 20 K HA 0.090 4.291 4.320 -0.199 0.000 0.202 20 K C 2.106 178.662 176.600 -0.074 0.000 1.051 20 K CA 0.705 56.958 56.287 -0.057 0.000 0.960 20 K CB 0.026 32.492 32.500 -0.058 0.000 0.743 20 K HN 0.082 nan 8.250 nan 0.000 0.458 21 A N 1.748 124.547 122.820 -0.035 0.000 1.940 21 A HA -0.190 4.010 4.320 -0.199 0.000 0.219 21 A C 2.131 179.684 177.584 -0.051 0.000 1.176 21 A CA 1.740 53.770 52.037 -0.011 0.000 0.631 21 A CB -0.430 18.608 19.000 0.062 0.000 0.814 21 A HN 0.179 nan 8.150 nan 0.000 0.446 22 E N -0.375 119.803 120.200 -0.037 0.000 2.023 22 E HA -0.140 4.090 4.350 -0.199 0.000 0.196 22 E C -0.040 176.522 176.600 -0.064 0.000 1.003 22 E CA 1.493 57.872 56.400 -0.034 0.000 0.809 22 E CB -1.973 27.715 29.700 -0.021 0.000 0.755 22 E HN 0.738 nan 8.360 nan 0.000 0.449 23 P HA -0.049 nan 4.420 nan 0.000 0.217 23 P C 1.572 178.795 177.300 -0.128 0.000 1.150 23 P CA 1.414 64.471 63.100 -0.072 0.000 0.832 23 P CB -0.249 31.408 31.700 -0.072 0.000 0.787 24 M N -0.793 118.645 119.600 -0.270 0.000 2.117 24 M HA -0.113 4.248 4.480 -0.199 0.000 0.262 24 M C 2.201 178.051 176.300 -0.751 0.000 1.065 24 M CA 2.053 57.014 55.300 -0.565 0.000 1.114 24 M CB -0.885 31.228 32.600 -0.810 0.000 1.361 24 M HN -0.090 nan 8.290 nan 0.000 0.408 25 A N 0.141 122.663 122.820 -0.495 0.000 1.898 25 A HA -0.157 4.043 4.320 -0.199 0.000 0.216 25 A C 2.172 179.754 177.584 -0.003 0.000 1.181 25 A CA 1.574 53.544 52.037 -0.111 0.000 0.620 25 A CB -0.682 18.380 19.000 0.102 0.000 0.819 25 A HN 0.438 nan 8.150 nan 0.000 0.442 26 R N -1.953 118.540 120.500 -0.011 0.000 2.096 26 R HA -0.188 4.033 4.340 -0.199 0.000 0.235 26 R C 1.989 178.363 176.300 0.123 0.000 1.127 26 R CA 1.781 57.903 56.100 0.036 0.000 0.968 26 R CB -0.442 29.875 30.300 0.030 0.000 0.861 26 R HN 0.675 nan 8.270 nan 0.000 0.440 27 Y N -0.182 120.128 120.300 0.017 0.000 2.274 27 Y HA -0.135 4.295 4.550 -0.200 0.000 0.290 27 Y C 1.211 177.301 175.900 0.316 0.000 1.145 27 Y CA 1.134 59.314 58.100 0.134 0.000 1.203 27 Y CB 0.279 38.791 38.460 0.086 0.000 0.984 27 Y HN 0.029 nan 8.280 nan 0.000 0.533 28 M N 1.165 120.935 119.600 0.284 0.000 2.631 28 M HA 0.059 4.419 4.480 -0.199 0.000 0.241 28 M C 0.039 176.406 176.300 0.112 0.000 1.255 28 M CA 0.250 55.749 55.300 0.333 0.000 0.983 28 M CB -0.387 32.466 32.600 0.422 0.000 1.580 28 M HN 0.098 nan 8.290 nan 0.000 0.464 29 K N 0.611 121.073 120.400 0.103 0.000 3.016 29 K HA -0.240 3.961 4.320 -0.199 0.000 0.262 29 K C -0.248 176.130 176.600 -0.369 0.000 1.043 29 K CA 0.732 56.981 56.287 -0.065 0.000 0.761 29 K CB -2.641 29.899 32.500 0.066 0.000 1.230 29 K HN 0.705 nan 8.250 nan 0.000 0.485 30 N N -0.819 117.749 118.700 -0.220 0.000 2.714 30 N HA -0.219 4.401 4.740 -0.199 0.000 0.250 30 N C 0.537 175.775 175.510 -0.453 0.000 1.117 30 N CA 0.971 53.876 53.050 -0.242 0.000 0.719 30 N CB -0.682 37.687 38.487 -0.197 0.000 1.081 30 N HN 0.472 nan 8.380 nan 0.000 0.557 31 H N -1.316 117.421 119.070 -0.555 0.000 2.529 31 H HA 0.096 4.535 4.556 -0.196 0.000 0.277 31 H C 0.159 174.826 175.328 -1.102 0.000 0.999 31 H CA 1.019 56.472 56.048 -0.991 0.000 1.256 31 H CB 0.201 28.993 29.762 -1.617 0.000 1.402 31 H HN 0.264 nan 8.280 nan 0.000 0.566 32 F N -0.249 119.664 119.950 -0.063 0.000 2.599 32 F HA 0.347 4.753 4.527 -0.201 0.000 0.311 32 F C -0.117 175.687 175.800 0.006 0.000 1.076 32 F CA -1.051 56.892 58.000 -0.095 0.000 0.937 32 F CB 1.734 40.585 39.000 -0.249 0.000 1.282 32 F HN -0.312 nan 8.300 nan 0.000 0.460 33 L N 1.840 123.150 121.223 0.146 0.000 2.436 33 L HA 0.345 4.566 4.340 -0.199 0.000 0.265 33 L C -0.991 175.923 176.870 0.072 0.000 1.168 33 L CA -0.031 54.890 54.840 0.135 0.000 0.815 33 L CB 0.465 42.568 42.059 0.073 0.000 1.109 33 L HN 0.456 nan 8.230 nan 0.000 0.462 34 F N 0.788 120.753 119.950 0.025 0.000 2.563 34 F HA 0.353 4.759 4.527 -0.201 0.000 0.316 34 F C 0.717 176.501 175.800 -0.026 0.000 1.076 34 F CA -0.606 57.385 58.000 -0.016 0.000 0.921 34 F CB 1.643 40.632 39.000 -0.018 0.000 1.209 34 F HN 0.250 nan 8.300 nan 0.000 0.462 35 L N 1.811 123.088 121.223 0.090 0.000 2.240 35 L HA 0.171 4.392 4.340 -0.199 0.000 0.211 35 L C 1.305 178.206 176.870 0.051 0.000 1.106 35 L CA 0.999 55.865 54.840 0.043 0.000 0.793 35 L CB -0.408 41.623 42.059 -0.045 0.000 0.927 35 L HN 1.012 nan 8.230 nan 0.000 0.446 36 G N 0.879 109.736 108.800 0.094 0.000 2.141 36 G HA2 -0.210 3.631 3.960 -0.199 0.000 0.195 36 G HA3 -0.210 3.631 3.960 -0.199 0.000 0.195 36 G C -0.089 174.794 174.900 -0.028 0.000 1.012 36 G CA -0.480 44.638 45.100 0.031 0.000 0.696 36 G HN 0.223 nan 8.290 nan 0.000 0.508 37 I N 1.045 121.580 120.570 -0.059 0.000 2.355 37 I HA 0.337 4.388 4.170 -0.199 0.000 0.288 37 I C 0.741 176.785 176.117 -0.122 0.000 0.999 37 I CA -0.730 60.481 61.300 -0.147 0.000 1.163 37 I CB 1.353 39.164 38.000 -0.315 0.000 1.316 37 I HN 0.143 nan 8.210 nan 0.000 0.454 38 Q N 2.937 122.675 119.800 -0.103 0.000 2.316 38 Q HA 0.240 4.460 4.340 -0.199 0.000 0.215 38 Q C 1.048 176.996 176.000 -0.086 0.000 1.020 38 Q CA -0.441 55.318 55.803 -0.074 0.000 0.970 38 Q CB 1.088 29.788 28.738 -0.064 0.000 1.187 38 Q HN 0.587 nan 8.270 nan 0.000 0.546 39 T N 1.339 115.865 114.554 -0.046 0.000 2.708 39 T HA -0.101 4.129 4.350 -0.199 0.000 0.266 39 T C -1.154 173.521 174.700 -0.042 0.000 1.037 39 T CA 1.426 63.506 62.100 -0.033 0.000 1.146 39 T CB -1.001 67.873 68.868 0.011 0.000 0.865 39 T HN 0.449 nan 8.240 nan 0.000 0.435 40 P HA -0.069 nan 4.420 nan 0.000 0.215 40 P C 1.463 178.725 177.300 -0.063 0.000 1.157 40 P CA 1.079 64.159 63.100 -0.035 0.000 0.868 40 P CB 0.002 31.684 31.700 -0.029 0.000 0.788 41 E N -0.387 119.754 120.200 -0.098 0.000 2.106 41 E HA -0.206 4.025 4.350 -0.199 0.000 0.192 41 E C 2.301 178.774 176.600 -0.211 0.000 0.984 41 E CA 0.642 56.953 56.400 -0.149 0.000 0.806 41 E CB -0.186 29.412 29.700 -0.169 0.000 0.750 41 E HN -0.052 nan 8.360 nan 0.000 0.458 42 R N 0.412 120.765 120.500 -0.246 0.000 2.091 42 R HA -0.125 4.096 4.340 -0.199 0.000 0.238 42 R C 2.347 178.566 176.300 -0.135 0.000 1.136 42 R CA 1.411 57.291 56.100 -0.367 0.000 0.959 42 R CB -0.021 30.079 30.300 -0.333 0.000 0.856 42 R HN 0.135 nan 8.270 nan 0.000 0.437 43 R N -0.233 120.242 120.500 -0.041 0.000 2.092 43 R HA -0.139 4.081 4.340 -0.199 0.000 0.231 43 R C 2.316 178.649 176.300 0.055 0.000 1.119 43 R CA 1.341 57.468 56.100 0.044 0.000 0.970 43 R CB -0.222 30.104 30.300 0.043 0.000 0.864 43 R HN 0.196 nan 8.270 nan 0.000 0.440 44 Q N 1.315 121.118 119.800 0.006 0.000 2.084 44 Q HA -0.073 4.148 4.340 -0.199 0.000 0.202 44 Q C 1.976 178.014 176.000 0.063 0.000 0.978 44 Q CA 1.448 57.262 55.803 0.019 0.000 0.844 44 Q CB -0.227 28.497 28.738 -0.024 0.000 0.898 44 Q HN 0.312 nan 8.270 nan 0.000 0.426 45 L N -0.241 120.999 121.223 0.028 0.000 2.083 45 L HA -0.157 4.063 4.340 -0.199 0.000 0.209 45 L C 2.251 179.360 176.870 0.398 0.000 1.083 45 L CA 0.758 55.704 54.840 0.177 0.000 0.752 45 L CB -0.621 41.414 42.059 -0.041 0.000 0.899 45 L HN 0.314 nan 8.230 nan 0.000 0.433 46 L N 0.118 121.563 121.223 0.371 0.000 2.046 46 L HA -0.202 4.019 4.340 -0.199 0.000 0.208 46 L C 2.486 179.489 176.870 0.221 0.000 1.077 46 L CA 1.809 56.840 54.840 0.318 0.000 0.747 46 L CB -0.530 41.721 42.059 0.319 0.000 0.896 46 L HN 0.067 nan 8.230 nan 0.000 0.432 47 K N -0.383 120.122 120.400 0.175 0.000 2.074 47 K HA -0.206 3.994 4.320 -0.199 0.000 0.209 47 K C 1.800 178.475 176.600 0.124 0.000 1.048 47 K CA 1.727 58.094 56.287 0.133 0.000 0.926 47 K CB -0.314 32.242 32.500 0.094 0.000 0.713 47 K HN 0.415 nan 8.250 nan 0.000 0.444 48 D N 0.685 121.164 120.400 0.131 0.000 2.104 48 D HA -0.170 4.350 4.640 -0.199 0.000 0.194 48 D C 1.816 178.143 176.300 0.046 0.000 0.994 48 D CA 1.037 55.087 54.000 0.084 0.000 0.830 48 D CB -0.098 40.775 40.800 0.122 0.000 0.959 48 D HN 0.102 nan 8.370 nan 0.000 0.452 49 I N 0.773 121.381 120.570 0.064 0.000 2.353 49 I HA -0.131 3.920 4.170 -0.199 0.000 0.248 49 I C 2.497 178.732 176.117 0.196 0.000 1.119 49 I CA 0.551 61.875 61.300 0.040 0.000 1.417 49 I CB -0.831 37.038 38.000 -0.218 0.000 1.078 49 I HN 0.037 nan 8.210 nan 0.000 0.421 50 I N 0.471 121.192 120.570 0.251 0.000 2.226 50 I HA -0.316 3.734 4.170 -0.199 0.000 0.245 50 I C 2.569 178.804 176.117 0.196 0.000 1.100 50 I CA 1.190 62.684 61.300 0.325 0.000 1.374 50 I CB -0.349 37.800 38.000 0.248 0.000 1.057 50 I HN 0.302 nan 8.210 nan 0.000 0.413 51 Q N 0.510 120.384 119.800 0.123 0.000 2.124 51 Q HA -0.176 4.045 4.340 -0.199 0.000 0.202 51 Q C 2.320 178.342 176.000 0.036 0.000 0.977 51 Q CA 1.503 57.347 55.803 0.068 0.000 0.850 51 Q CB -0.059 28.706 28.738 0.044 0.000 0.901 51 Q HN 0.559 nan 8.270 nan 0.000 0.429 52 I N -0.551 120.028 120.570 0.015 0.000 2.277 52 I HA -0.204 3.847 4.170 -0.199 0.000 0.243 52 I C 1.972 177.979 176.117 -0.185 0.000 1.094 52 I CA 0.944 62.169 61.300 -0.126 0.000 1.393 52 I CB -0.128 37.729 38.000 -0.237 0.000 1.078 52 I HN 0.259 nan 8.210 nan 0.000 0.417 53 H N 0.293 119.420 119.070 0.096 0.000 2.595 53 H HA 0.121 4.557 4.556 -0.199 0.000 0.265 53 H C 0.420 175.850 175.328 0.170 0.000 0.953 53 H CA 1.209 57.348 56.048 0.152 0.000 1.197 53 H CB 0.362 30.266 29.762 0.236 0.000 1.438 53 H HN 0.391 nan 8.280 nan 0.000 0.531 54 T N -0.578 114.131 114.554 0.258 0.000 0.541 54 T HA -0.224 4.006 4.350 -0.199 0.000 0.774 54 T C -0.298 174.508 174.700 0.178 0.000 0.992 54 T CA -0.194 62.011 62.100 0.175 0.000 4.077 54 T CB -0.758 68.172 68.868 0.104 0.000 2.303 54 T HN 0.144 nan 8.240 nan 0.000 0.398 55 L N 3.723 124.967 121.223 0.035 0.000 2.462 55 L HA 0.514 4.735 4.340 -0.199 0.000 0.272 55 L C -1.623 175.172 176.870 -0.125 0.000 1.166 55 L CA -0.854 53.889 54.840 -0.161 0.000 0.880 55 L CB -0.184 41.740 42.059 -0.225 0.000 1.142 55 L HN 0.729 nan 8.230 nan 0.000 0.473 56 P HA -0.017 nan 4.420 nan 0.000 0.268 56 P C -0.740 176.595 177.300 0.058 0.000 1.208 56 P CA -0.246 62.828 63.100 -0.042 0.000 0.777 56 P CB 0.324 31.928 31.700 -0.161 0.000 0.875 57 D N 1.277 121.711 120.400 0.057 0.000 2.478 57 D HA -0.100 4.420 4.640 -0.199 0.000 0.234 57 D C 1.171 177.474 176.300 0.005 0.000 1.154 57 D CA 0.247 54.271 54.000 0.040 0.000 0.874 57 D CB 0.870 41.686 40.800 0.026 0.000 1.198 57 D HN 0.404 nan 8.370 nan 0.000 0.455 58 Q N 3.142 122.914 119.800 -0.048 0.000 2.248 58 Q HA -0.259 3.962 4.340 -0.199 0.000 0.208 58 Q C 1.850 177.728 176.000 -0.204 0.000 0.984 58 Q CA 1.964 57.621 55.803 -0.242 0.000 0.875 58 Q CB -0.366 28.078 28.738 -0.491 0.000 0.910 58 Q HN 0.569 nan 8.270 nan 0.000 0.433 59 K N -0.073 120.261 120.400 -0.110 0.000 2.281 59 K HA -0.174 4.026 4.320 -0.199 0.000 0.203 59 K C 0.373 176.907 176.600 -0.110 0.000 1.046 59 K CA 1.612 57.847 56.287 -0.088 0.000 0.938 59 K CB 0.016 32.489 32.500 -0.045 0.000 0.737 59 K HN 0.177 nan 8.250 nan 0.000 0.458 60 D N 0.006 120.333 120.400 -0.122 0.000 2.369 60 D HA 0.013 4.534 4.640 -0.199 0.000 0.211 60 D C 1.131 177.268 176.300 -0.272 0.000 1.077 60 D CA -0.127 53.793 54.000 -0.134 0.000 0.842 60 D CB -0.049 40.727 40.800 -0.040 0.000 0.947 60 D HN 0.176 nan 8.370 nan 0.000 0.509 61 F N 2.370 121.965 119.950 -0.591 0.000 2.043 61 F HA -0.268 4.137 4.527 -0.204 0.000 0.297 61 F C 1.923 177.422 175.800 -0.502 0.000 1.121 61 F CA 1.869 59.342 58.000 -0.879 0.000 1.199 61 F CB -0.538 37.715 39.000 -1.245 0.000 0.968 61 F HN -0.173 nan 8.300 nan 0.000 0.478 62 Q N 0.608 119.779 119.800 -1.049 0.000 2.170 62 Q HA -0.087 4.134 4.340 -0.199 0.000 0.203 62 Q C 2.321 178.078 176.000 -0.404 0.000 0.976 62 Q CA 2.137 57.321 55.803 -1.032 0.000 0.858 62 Q CB -0.424 27.668 28.738 -1.076 0.000 0.907 62 Q HN 0.588 nan 8.270 nan 0.000 0.433 63 I N -0.114 120.277 120.570 -0.298 0.000 2.179 63 I HA -0.277 3.773 4.170 -0.199 0.000 0.242 63 I C 1.946 177.995 176.117 -0.112 0.000 1.088 63 I CA 1.178 62.390 61.300 -0.147 0.000 1.357 63 I CB -0.239 37.707 38.000 -0.090 0.000 1.051 63 I HN 0.195 nan 8.210 nan 0.000 0.409 64 I N 0.303 120.772 120.570 -0.168 0.000 2.226 64 I HA -0.278 3.772 4.170 -0.199 0.000 0.245 64 I C 2.367 178.479 176.117 -0.007 0.000 1.100 64 I CA 1.073 62.305 61.300 -0.114 0.000 1.374 64 I CB -0.245 37.645 38.000 -0.185 0.000 1.057 64 I HN 0.159 nan 8.210 nan 0.000 0.413 65 I N 0.792 121.347 120.570 -0.025 0.000 2.179 65 I HA -0.258 3.792 4.170 -0.199 0.000 0.242 65 I C 2.628 178.788 176.117 0.073 0.000 1.088 65 I CA 1.662 62.993 61.300 0.053 0.000 1.357 65 I CB -1.351 36.647 38.000 -0.003 0.000 1.051 65 I HN 0.256 nan 8.210 nan 0.000 0.409 66 R N 0.458 120.965 120.500 0.011 0.000 2.092 66 R HA -0.141 4.079 4.340 -0.199 0.000 0.231 66 R C 2.137 178.485 176.300 0.081 0.000 1.119 66 R CA 1.102 57.223 56.100 0.034 0.000 0.970 66 R CB -0.208 30.092 30.300 -0.000 0.000 0.864 66 R HN 0.505 nan 8.270 nan 0.000 0.440 67 E N 0.707 120.931 120.200 0.039 0.000 2.072 67 E HA -0.157 4.074 4.350 -0.199 0.000 0.191 67 E C 2.061 178.664 176.600 0.005 0.000 0.985 67 E CA 0.924 57.332 56.400 0.014 0.000 0.801 67 E CB -0.049 29.649 29.700 -0.003 0.000 0.750 67 E HN 0.286 nan 8.360 nan 0.000 0.452 68 L N 0.023 121.278 121.223 0.054 0.000 2.093 68 L HA -0.130 4.090 4.340 -0.199 0.000 0.208 68 L C 2.407 179.345 176.870 0.114 0.000 1.085 68 L CA 0.804 55.682 54.840 0.062 0.000 0.755 68 L CB -0.344 41.813 42.059 0.164 0.000 0.904 68 L HN 0.366 nan 8.230 nan 0.000 0.435 69 W N 1.058 122.325 121.300 -0.055 0.000 2.374 69 W HA -0.210 4.328 4.660 -0.205 0.000 0.288 69 W C 1.596 178.076 176.519 -0.064 0.000 1.218 69 W CA 1.295 58.597 57.345 -0.073 0.000 1.245 69 W CB 0.057 29.454 29.460 -0.104 0.000 1.126 69 W HN 0.270 nan 8.180 nan 0.000 0.545 70 D N 0.269 120.728 120.400 0.098 0.000 2.355 70 D HA 0.070 4.590 4.640 -0.199 0.000 0.218 70 D C 0.736 177.009 176.300 -0.046 0.000 1.004 70 D CA 0.579 54.593 54.000 0.023 0.000 0.880 70 D CB -0.119 40.695 40.800 0.024 0.000 0.911 70 D HN 0.043 nan 8.370 nan 0.000 0.528 71 L N 0.971 122.138 121.223 -0.093 0.000 2.417 71 L HA 0.138 4.358 4.340 -0.199 0.000 0.268 71 L C -1.145 175.702 176.870 -0.039 0.000 1.158 71 L CA -1.468 53.290 54.840 -0.136 0.000 0.819 71 L CB 0.781 42.601 42.059 -0.398 0.000 1.112 71 L HN -0.216 nan 8.230 nan 0.000 0.458 72 P HA -0.054 nan 4.420 nan 0.000 0.217 72 P C -0.348 176.966 177.300 0.024 0.000 1.154 72 P CA 0.852 63.966 63.100 0.022 0.000 0.841 72 P CB 0.279 31.998 31.700 0.033 0.000 0.788 73 E N -0.649 119.625 120.200 0.124 0.000 2.338 73 E HA 0.108 4.338 4.350 -0.199 0.000 0.272 73 E C 1.161 177.604 176.600 -0.263 0.000 1.029 73 E CA -0.163 56.216 56.400 -0.035 0.000 0.872 73 E CB 0.377 30.092 29.700 0.026 0.000 1.015 73 E HN -0.204 nan 8.360 nan 0.000 0.417 74 R N 2.267 122.363 120.500 -0.673 0.000 2.120 74 R HA -0.137 4.083 4.340 -0.199 0.000 0.234 74 R C 0.869 176.774 176.300 -0.659 0.000 1.123 74 R CA 1.457 56.996 56.100 -0.936 0.000 0.975 74 R CB -0.076 29.252 30.300 -1.619 0.000 0.866 74 R HN 0.556 nan 8.270 nan 0.000 0.446 75 E N -0.860 119.002 120.200 -0.564 0.000 2.209 75 E HA -0.156 4.075 4.350 -0.199 0.000 0.196 75 E C 1.395 177.850 176.600 -0.241 0.000 0.993 75 E CA 1.312 57.487 56.400 -0.376 0.000 0.819 75 E CB -0.246 29.202 29.700 -0.420 0.000 0.745 75 E HN 0.335 nan 8.360 nan 0.000 0.477 76 F N 0.409 120.324 119.950 -0.059 0.000 2.259 76 F HA -0.081 4.325 4.527 -0.200 0.000 0.298 76 F C 2.154 177.883 175.800 -0.119 0.000 1.088 76 F CA 0.849 58.823 58.000 -0.045 0.000 1.358 76 F CB -0.340 38.604 39.000 -0.094 0.000 1.040 76 F HN -0.037 nan 8.300 nan 0.000 0.505 77 Q N 0.191 119.869 119.800 -0.202 0.000 2.123 77 Q HA -0.022 4.199 4.340 -0.199 0.000 0.199 77 Q C 2.468 178.378 176.000 -0.149 0.000 0.966 77 Q CA 1.432 56.965 55.803 -0.449 0.000 0.845 77 Q CB -0.636 27.399 28.738 -1.171 0.000 0.907 77 Q HN 0.353 nan 8.270 nan 0.000 0.439 78 A N 0.707 123.440 122.820 -0.146 0.000 1.902 78 A HA -0.108 4.092 4.320 -0.199 0.000 0.217 78 A C 2.252 179.907 177.584 0.117 0.000 1.181 78 A CA 1.666 53.694 52.037 -0.015 0.000 0.623 78 A CB -0.964 18.005 19.000 -0.051 0.000 0.818 78 A HN 0.379 nan 8.150 nan 0.000 0.443 79 A N -0.157 122.765 122.820 0.170 0.000 1.933 79 A HA 0.181 4.382 4.320 -0.199 0.000 0.218 79 A C 2.485 180.229 177.584 0.266 0.000 1.175 79 A CA 1.958 54.156 52.037 0.267 0.000 0.628 79 A CB -0.969 18.249 19.000 0.363 0.000 0.814 79 A HN 1.056 nan 8.150 nan 0.000 0.444 80 A N -0.143 122.842 122.820 0.276 0.000 1.908 80 A HA -0.080 4.121 4.320 -0.199 0.000 0.218 80 A C 2.146 179.916 177.584 0.310 0.000 1.181 80 A CA 1.592 53.825 52.037 0.327 0.000 0.627 80 A CB -0.592 18.691 19.000 0.472 0.000 0.818 80 A HN 0.487 nan 8.150 nan 0.000 0.445 81 L N -0.693 120.717 121.223 0.311 0.000 2.109 81 L HA -0.145 4.076 4.340 -0.199 0.000 0.207 81 L C 2.011 179.056 176.870 0.290 0.000 1.086 81 L CA 1.145 56.154 54.840 0.282 0.000 0.760 81 L CB -0.624 41.612 42.059 0.295 0.000 0.910 81 L HN 0.272 nan 8.230 nan 0.000 0.437 82 D N 0.488 121.038 120.400 0.250 0.000 2.123 82 D HA -0.164 4.356 4.640 -0.199 0.000 0.196 82 D C 2.268 178.700 176.300 0.220 0.000 0.992 82 D CA 1.390 55.523 54.000 0.222 0.000 0.833 82 D CB -0.042 40.876 40.800 0.197 0.000 0.954 82 D HN 0.327 nan 8.370 nan 0.000 0.455 83 I N 0.423 121.141 120.570 0.247 0.000 2.315 83 I HA -0.210 3.841 4.170 -0.199 0.000 0.248 83 I C 2.460 178.755 176.117 0.297 0.000 1.117 83 I CA 0.617 62.066 61.300 0.248 0.000 1.404 83 I CB -0.131 38.056 38.000 0.311 0.000 1.071 83 I HN -0.055 nan 8.210 nan 0.000 0.419 84 M N -0.248 119.544 119.600 0.319 0.000 2.108 84 M HA -0.270 4.091 4.480 -0.199 0.000 0.261 84 M C 2.383 178.853 176.300 0.284 0.000 1.066 84 M CA 1.740 57.207 55.300 0.278 0.000 1.107 84 M CB -0.485 32.122 32.600 0.012 0.000 1.356 84 M HN 0.165 nan 8.290 nan 0.000 0.406 85 Q N 1.058 121.095 119.800 0.394 0.000 2.124 85 Q HA -0.134 4.087 4.340 -0.199 0.000 0.202 85 Q C 1.756 177.829 176.000 0.122 0.000 0.977 85 Q CA 1.583 57.589 55.803 0.338 0.000 0.850 85 Q CB -0.074 28.812 28.738 0.246 0.000 0.901 85 Q HN 0.259 nan 8.270 nan 0.000 0.429 86 K N -0.683 119.735 120.400 0.030 0.000 2.209 86 K HA -0.133 4.068 4.320 -0.199 0.000 0.204 86 K C 1.055 177.483 176.600 -0.286 0.000 1.048 86 K CA 1.068 57.262 56.287 -0.156 0.000 0.940 86 K CB -0.094 32.245 32.500 -0.268 0.000 0.729 86 K HN 0.416 nan 8.250 nan 0.000 0.451 87 Y N 0.568 120.772 120.300 -0.160 0.000 2.524 87 Y HA 0.056 4.485 4.550 -0.202 0.000 0.266 87 Y C 1.902 177.676 175.900 -0.210 0.000 1.180 87 Y CA -0.344 57.579 58.100 -0.295 0.000 1.244 87 Y CB 0.379 38.250 38.460 -0.982 0.000 1.125 87 Y HN -0.103 nan 8.280 nan 0.000 0.524 88 K N 1.695 122.116 120.400 0.036 0.000 2.107 88 K HA -0.238 3.962 4.320 -0.199 0.000 0.211 88 K C 1.370 177.971 176.600 0.002 0.000 1.049 88 K CA 1.820 58.156 56.287 0.082 0.000 0.927 88 K CB -0.077 32.471 32.500 0.080 0.000 0.714 88 K HN 0.177 nan 8.250 nan 0.000 0.452 89 K N -0.654 119.704 120.400 -0.070 0.000 2.555 89 K HA -0.061 4.139 4.320 -0.199 0.000 0.193 89 K C 1.107 177.539 176.600 -0.280 0.000 1.032 89 K CA 0.686 56.867 56.287 -0.176 0.000 1.004 89 K CB -0.030 32.328 32.500 -0.238 0.000 0.804 89 K HN 0.418 nan 8.250 nan 0.000 0.496 90 H N -0.409 118.616 119.070 -0.075 0.000 2.622 90 H HA 0.189 4.625 4.556 -0.200 0.000 0.269 90 H C 0.421 175.702 175.328 -0.079 0.000 0.977 90 H CA 0.042 56.052 56.048 -0.064 0.000 1.179 90 H CB 0.609 30.308 29.762 -0.106 0.000 1.458 90 H HN 0.039 nan 8.280 nan 0.000 0.531 91 I N 3.193 123.728 120.570 -0.058 0.000 2.395 91 I HA 0.032 4.082 4.170 -0.199 0.000 0.289 91 I C 0.171 176.345 176.117 0.096 0.000 1.023 91 I CA -0.243 60.946 61.300 -0.186 0.000 1.350 91 I CB 0.982 38.914 38.000 -0.113 0.000 1.409 91 I HN 0.280 nan 8.210 nan 0.000 0.507 92 N N 3.598 122.504 118.700 0.344 0.000 3.387 92 N HA 0.167 4.788 4.740 -0.199 0.000 0.322 92 N C 0.445 176.047 175.510 0.153 0.000 1.588 92 N CA -0.818 52.371 53.050 0.232 0.000 0.778 92 N CB 0.198 38.795 38.487 0.184 0.000 1.883 92 N HN 0.469 nan 8.380 nan 0.000 0.628 93 E N -0.460 119.702 120.200 -0.062 0.000 2.265 93 E HA -0.207 4.024 4.350 -0.199 0.000 0.196 93 E C 0.982 177.512 176.600 -0.116 0.000 0.996 93 E CA 2.081 58.358 56.400 -0.206 0.000 0.832 93 E CB -1.055 28.320 29.700 -0.542 0.000 0.756 93 E HN 0.797 nan 8.360 nan 0.000 0.491 94 T N -1.456 113.035 114.554 -0.106 0.000 3.051 94 T HA -0.097 4.134 4.350 -0.199 0.000 0.269 94 T C 1.349 175.912 174.700 -0.229 0.000 1.127 94 T CA 0.878 62.874 62.100 -0.173 0.000 1.107 94 T CB -0.575 68.149 68.868 -0.239 0.000 0.898 94 T HN 0.307 nan 8.240 nan 0.000 0.517 95 H N 0.058 119.116 119.070 -0.020 0.000 2.539 95 H HA 0.347 4.782 4.556 -0.201 0.000 0.269 95 H C 1.799 177.152 175.328 0.041 0.000 0.980 95 H CA 0.057 56.126 56.048 0.035 0.000 1.152 95 H CB 0.065 29.878 29.762 0.084 0.000 1.407 95 H HN 0.433 nan 8.280 nan 0.000 0.564 96 I N 1.375 121.953 120.570 0.012 0.000 2.163 96 I HA -0.187 3.864 4.170 -0.199 0.000 0.243 96 I C -0.515 175.597 176.117 -0.010 0.000 1.085 96 I CA 1.174 62.401 61.300 -0.122 0.000 1.347 96 I CB -1.218 36.488 38.000 -0.490 0.000 1.044 96 I HN 0.150 nan 8.210 nan 0.000 0.408 97 P HA -0.202 nan 4.420 nan 0.000 0.217 97 P C 1.710 179.059 177.300 0.081 0.000 1.150 97 P CA 1.348 64.526 63.100 0.130 0.000 0.832 97 P CB -0.136 31.650 31.700 0.143 0.000 0.787 98 F N 0.461 120.370 119.950 -0.067 0.000 2.095 98 F HA -0.184 4.224 4.527 -0.199 0.000 0.298 98 F C 1.866 177.555 175.800 -0.185 0.000 1.104 98 F CA 1.575 59.496 58.000 -0.132 0.000 1.232 98 F CB -0.967 37.964 39.000 -0.116 0.000 0.987 98 F HN -0.248 nan 8.300 nan 0.000 0.475 99 L N -0.053 121.051 121.223 -0.198 0.000 2.109 99 L HA -0.154 4.067 4.340 -0.199 0.000 0.207 99 L C 2.396 179.090 176.870 -0.294 0.000 1.086 99 L CA 1.384 56.023 54.840 -0.335 0.000 0.760 99 L CB -0.824 41.160 42.059 -0.125 0.000 0.910 99 L HN 0.158 nan 8.230 nan 0.000 0.437 100 E N 0.098 120.206 120.200 -0.155 0.000 2.085 100 E HA -0.299 3.931 4.350 -0.199 0.000 0.194 100 E C 2.042 178.537 176.600 -0.175 0.000 0.994 100 E CA 1.576 57.896 56.400 -0.133 0.000 0.801 100 E CB -0.006 29.729 29.700 0.058 0.000 0.743 100 E HN 0.348 nan 8.360 nan 0.000 0.453 101 E N 0.949 121.026 120.200 -0.204 0.000 2.106 101 E HA -0.130 4.100 4.350 -0.199 0.000 0.192 101 E C 1.954 178.357 176.600 -0.327 0.000 0.984 101 E CA 0.747 57.020 56.400 -0.211 0.000 0.806 101 E CB -0.121 29.461 29.700 -0.196 0.000 0.750 101 E HN 0.199 nan 8.360 nan 0.000 0.458 102 L N 0.052 120.927 121.223 -0.580 0.000 2.083 102 L HA -0.136 4.085 4.340 -0.199 0.000 0.209 102 L C 2.441 179.147 176.870 -0.273 0.000 1.083 102 L CA 0.969 55.349 54.840 -0.766 0.000 0.752 102 L CB -0.429 40.904 42.059 -1.208 0.000 0.899 102 L HN 0.211 nan 8.230 nan 0.000 0.433 103 I N -0.014 120.421 120.570 -0.225 0.000 2.226 103 I HA -0.223 3.827 4.170 -0.199 0.000 0.245 103 I C 2.055 178.152 176.117 -0.034 0.000 1.100 103 I CA 1.432 62.666 61.300 -0.109 0.000 1.374 103 I CB -0.151 37.749 38.000 -0.168 0.000 1.057 103 I HN 0.210 nan 8.210 nan 0.000 0.413 104 V N -2.225 117.673 119.914 -0.026 0.000 3.596 104 V HA 0.175 4.176 4.120 -0.199 0.000 0.289 104 V C 0.603 176.742 176.094 0.073 0.000 1.336 104 V CA 0.085 62.413 62.300 0.047 0.000 1.137 104 V CB -1.236 30.613 31.823 0.044 0.000 0.966 104 V HN 0.396 nan 8.190 nan 0.000 0.428 105 T N -2.135 112.485 114.554 0.109 0.000 2.863 105 T HA 0.541 4.771 4.350 -0.199 0.000 0.285 105 T C -0.095 174.762 174.700 0.262 0.000 1.009 105 T CA -0.623 61.589 62.100 0.187 0.000 0.989 105 T CB 1.778 70.774 68.868 0.214 0.000 1.004 105 T HN 0.118 nan 8.240 nan 0.000 0.455 106 K N 0.775 121.250 120.400 0.125 0.000 3.156 106 K HA -0.129 4.071 4.320 -0.199 0.000 0.266 106 K C -0.184 176.437 176.600 0.034 0.000 0.966 106 K CA 0.455 56.774 56.287 0.053 0.000 0.719 106 K CB -2.524 29.782 32.500 -0.323 0.000 1.333 106 K HN 0.807 nan 8.250 nan 0.000 0.468 107 S N 0.153 115.839 115.700 -0.023 0.000 2.528 107 S HA 0.546 4.896 4.470 -0.199 0.000 0.277 107 S C 0.100 174.452 174.600 -0.414 0.000 1.297 107 S CA -0.505 57.477 58.200 -0.363 0.000 1.052 107 S CB 1.185 64.046 63.200 -0.566 0.000 0.917 107 S HN 0.449 nan 8.310 nan 0.000 0.492 108 W N 3.193 123.855 121.300 -1.063 0.000 2.937 108 W HA 0.164 4.712 4.660 -0.186 0.000 0.360 108 W C -0.300 175.564 176.519 -1.091 0.000 1.215 108 W CA -1.075 55.594 57.345 -1.127 0.000 1.183 108 W CB 0.647 29.876 29.460 -0.385 0.000 1.458 108 W HN 0.817 nan 8.180 nan 0.000 0.574 109 W N 1.548 122.223 121.300 -1.043 0.000 2.374 109 W HA -0.143 4.388 4.660 -0.214 0.000 0.288 109 W C 1.512 177.970 176.519 -0.101 0.000 1.218 109 W CA 1.831 58.909 57.345 -0.444 0.000 1.245 109 W CB -1.107 28.185 29.460 -0.280 0.000 1.126 109 W HN 0.304 nan 8.180 nan 0.000 0.545 110 D N 2.137 122.076 120.400 -0.767 0.000 2.097 110 D HA -0.237 4.284 4.640 -0.199 0.000 0.195 110 D C 2.118 178.331 176.300 -0.145 0.000 0.989 110 D CA 2.567 56.260 54.000 -0.511 0.000 0.827 110 D CB -1.042 39.303 40.800 -0.758 0.000 0.966 110 D HN 0.297 nan 8.370 nan 0.000 0.456 111 S N 0.583 116.160 115.700 -0.205 0.000 2.371 111 S HA -0.071 4.279 4.470 -0.199 0.000 0.224 111 S C 2.378 177.008 174.600 0.049 0.000 1.029 111 S CA 0.951 59.122 58.200 -0.048 0.000 0.978 111 S CB -0.849 62.302 63.200 -0.082 0.000 0.833 111 S HN 0.174 nan 8.310 nan 0.000 0.466 112 V N 3.096 122.990 119.914 -0.034 0.000 2.343 112 V HA -0.158 3.842 4.120 -0.199 0.000 0.247 112 V C 2.275 178.471 176.094 0.170 0.000 1.051 112 V CA 2.200 64.531 62.300 0.052 0.000 1.036 112 V CB -0.923 30.929 31.823 0.048 0.000 0.654 112 V HN 0.408 nan 8.190 nan 0.000 0.451 113 D N -0.076 120.469 120.400 0.243 0.000 2.219 113 D HA -0.092 4.429 4.640 -0.199 0.000 0.205 113 D C 2.322 178.790 176.300 0.279 0.000 0.970 113 D CA 1.323 55.520 54.000 0.330 0.000 0.851 113 D CB -0.125 40.979 40.800 0.508 0.000 0.943 113 D HN 0.373 nan 8.370 nan 0.000 0.488 114 S N -0.409 115.440 115.700 0.248 0.000 2.496 114 S HA 0.119 4.470 4.470 -0.199 0.000 0.224 114 S C 1.933 176.738 174.600 0.341 0.000 0.996 114 S CA 0.069 58.429 58.200 0.265 0.000 0.927 114 S CB 0.377 63.724 63.200 0.245 0.000 0.774 114 S HN 0.254 nan 8.310 nan 0.000 0.524 115 I N -0.075 120.668 120.570 0.288 0.000 2.927 115 I HA 0.010 4.060 4.170 -0.199 0.000 0.268 115 I C 1.911 178.219 176.117 0.319 0.000 1.153 115 I CA 0.446 61.942 61.300 0.326 0.000 1.459 115 I CB -0.039 38.023 38.000 0.104 0.000 1.149 115 I HN 0.101 nan 8.210 nan 0.000 0.443 116 V N 1.880 121.928 119.914 0.223 0.000 2.256 116 V HA -0.049 3.952 4.120 -0.199 0.000 0.240 116 V C -0.660 175.564 176.094 0.217 0.000 1.036 116 V CA 1.792 64.218 62.300 0.211 0.000 1.008 116 V CB -1.738 30.190 31.823 0.174 0.000 0.648 116 V HN 0.253 nan 8.190 nan 0.000 0.453 117 P HA -0.076 nan 4.420 nan 0.000 0.223 117 P C 1.484 178.844 177.300 0.101 0.000 1.151 117 P CA 1.814 64.959 63.100 0.076 0.000 0.787 117 P CB -0.214 31.474 31.700 -0.021 0.000 0.788 118 T N -3.548 111.047 114.554 0.068 0.000 2.967 118 T HA 0.039 4.269 4.350 -0.199 0.000 0.238 118 T C 1.626 176.274 174.700 -0.087 0.000 1.024 118 T CA 0.514 62.562 62.100 -0.087 0.000 1.234 118 T CB -1.261 67.430 68.868 -0.294 0.000 0.931 118 T HN -0.132 nan 8.240 nan 0.000 0.417 119 F N 1.643 121.655 119.950 0.104 0.000 2.084 119 F HA 0.255 4.657 4.527 -0.209 0.000 0.296 119 F C 2.445 178.286 175.800 0.069 0.000 1.111 119 F CA 0.825 58.873 58.000 0.079 0.000 1.224 119 F CB -0.759 38.281 39.000 0.066 0.000 0.991 119 F HN 0.044 nan 8.300 nan 0.000 0.471 120 L N -0.474 120.917 121.223 0.280 0.000 2.109 120 L HA -0.073 4.148 4.340 -0.199 0.000 0.207 120 L C 2.762 179.806 176.870 0.290 0.000 1.086 120 L CA 1.187 56.128 54.840 0.168 0.000 0.760 120 L CB -1.310 40.905 42.059 0.260 0.000 0.910 120 L HN 0.273 nan 8.230 nan 0.000 0.437 121 G N -0.224 108.813 108.800 0.395 0.000 2.446 121 G HA2 -0.286 3.555 3.960 -0.199 0.000 0.217 121 G HA3 -0.286 3.555 3.960 -0.199 0.000 0.217 121 G C 1.141 176.326 174.900 0.477 0.000 1.168 121 G CA 1.020 46.454 45.100 0.555 0.000 0.771 121 G HN 0.288 nan 8.290 nan 0.000 0.551 122 D N 0.469 121.017 120.400 0.247 0.000 2.117 122 D HA -0.049 4.471 4.640 -0.199 0.000 0.197 122 D C 2.560 178.939 176.300 0.131 0.000 0.987 122 D CA 0.404 54.490 54.000 0.142 0.000 0.829 122 D CB -0.187 40.654 40.800 0.067 0.000 0.961 122 D HN 0.375 nan 8.370 nan 0.000 0.460 123 I N 0.009 120.640 120.570 0.100 0.000 2.179 123 I HA -0.267 3.783 4.170 -0.199 0.000 0.242 123 I C 1.867 178.044 176.117 0.100 0.000 1.088 123 I CA 0.879 62.203 61.300 0.039 0.000 1.357 123 I CB -0.170 37.718 38.000 -0.187 0.000 1.051 123 I HN -0.094 nan 8.210 nan 0.000 0.409 124 F N -0.243 119.851 119.950 0.239 0.000 2.502 124 F HA -0.092 4.290 4.527 -0.241 0.000 0.298 124 F C 2.032 177.972 175.800 0.233 0.000 1.111 124 F CA 0.611 58.755 58.000 0.239 0.000 1.445 124 F CB -0.543 38.592 39.000 0.224 0.000 1.081 124 F HN 0.013 nan 8.300 nan 0.000 0.558 125 L N 0.046 121.453 121.223 0.306 0.000 2.109 125 L HA -0.083 4.137 4.340 -0.199 0.000 0.207 125 L C 2.361 179.214 176.870 -0.029 0.000 1.086 125 L CA 1.710 56.549 54.840 -0.002 0.000 0.760 125 L CB -0.650 41.286 42.059 -0.205 0.000 0.910 125 L HN -0.142 nan 8.230 nan 0.000 0.437 126 K N -0.984 119.393 120.400 -0.037 0.000 2.228 126 K HA -0.006 4.194 4.320 -0.199 0.000 0.202 126 K C 0.050 176.394 176.600 -0.428 0.000 1.051 126 K CA 0.837 56.976 56.287 -0.248 0.000 0.960 126 K CB 0.108 32.427 32.500 -0.301 0.000 0.743 126 K HN 0.441 nan 8.250 nan 0.000 0.458 127 H N -0.113 119.022 119.070 0.108 0.000 2.379 127 H HA 0.214 4.648 4.556 -0.204 0.000 0.229 127 H C -2.125 173.329 175.328 0.211 0.000 1.423 127 H CA -1.566 54.559 56.048 0.129 0.000 1.375 127 H CB 1.403 31.230 29.762 0.108 0.000 1.592 127 H HN 0.010 nan 8.280 nan 0.000 0.507 128 P HA -0.156 nan 4.420 nan 0.000 0.222 128 P C 1.725 179.109 177.300 0.140 0.000 1.147 128 P CA 0.934 64.153 63.100 0.200 0.000 0.790 128 P CB 0.392 32.162 31.700 0.116 0.000 0.780 129 E N 0.405 120.687 120.200 0.137 0.000 2.409 129 E HA -0.114 4.117 4.350 -0.199 0.000 0.198 129 E C 1.483 178.137 176.600 0.090 0.000 1.024 129 E CA 0.886 57.336 56.400 0.085 0.000 0.861 129 E CB -1.013 28.733 29.700 0.077 0.000 0.788 129 E HN 0.319 nan 8.360 nan 0.000 0.521 130 L N 0.380 121.717 121.223 0.191 0.000 2.567 130 L HA 0.177 4.398 4.340 -0.199 0.000 0.225 130 L C 2.388 179.371 176.870 0.188 0.000 1.119 130 L CA -0.087 54.900 54.840 0.246 0.000 0.871 130 L CB -0.183 42.111 42.059 0.391 0.000 1.036 130 L HN 0.002 nan 8.230 nan 0.000 0.459 131 I N 0.298 120.822 120.570 -0.076 0.000 2.151 131 I HA -0.334 3.716 4.170 -0.199 0.000 0.243 131 I C 2.596 178.485 176.117 -0.379 0.000 1.080 131 I CA 1.970 62.929 61.300 -0.567 0.000 1.339 131 I CB -0.243 37.468 38.000 -0.481 0.000 1.039 131 I HN 0.355 nan 8.210 nan 0.000 0.409 132 S N 0.819 116.384 115.700 -0.225 0.000 2.555 132 S HA 0.083 4.434 4.470 -0.199 0.000 0.230 132 S C 1.845 176.305 174.600 -0.233 0.000 0.978 132 S CA 0.512 58.579 58.200 -0.222 0.000 0.934 132 S CB -0.171 62.919 63.200 -0.183 0.000 0.766 132 S HN 0.392 nan 8.310 nan 0.000 0.533 133 A N -0.439 122.234 122.820 -0.244 0.000 2.208 133 A HA 0.383 4.584 4.320 -0.199 0.000 0.209 133 A C 1.295 178.438 177.584 -0.735 0.000 1.161 133 A CA 0.332 52.115 52.037 -0.423 0.000 0.782 133 A CB -0.331 18.412 19.000 -0.429 0.000 0.816 133 A HN 0.622 nan 8.150 nan 0.000 0.477 134 Y N -2.820 117.231 120.300 -0.415 0.000 2.820 134 Y HA 0.222 4.655 4.550 -0.194 0.000 0.261 134 Y C 1.736 176.990 175.900 -1.077 0.000 1.123 134 Y CA -0.367 57.275 58.100 -0.764 0.000 1.217 134 Y CB -0.059 37.849 38.460 -0.921 0.000 1.432 134 Y HN 0.121 nan 8.280 nan 0.000 0.461 135 I N 1.492 121.621 120.570 -0.736 0.000 2.151 135 I HA -0.183 3.868 4.170 -0.199 0.000 0.243 135 I C -0.920 175.152 176.117 -0.074 0.000 1.080 135 I CA 1.713 62.753 61.300 -0.433 0.000 1.339 135 I CB -1.588 36.254 38.000 -0.262 0.000 1.039 135 I HN 0.093 nan 8.210 nan 0.000 0.409 136 P HA -0.202 nan 4.420 nan 0.000 0.217 136 P C 1.686 179.040 177.300 0.090 0.000 1.150 136 P CA 1.480 64.638 63.100 0.098 0.000 0.832 136 P CB -0.091 31.628 31.700 0.031 0.000 0.787 137 K N -1.136 119.271 120.400 0.013 0.000 2.057 137 K HA -0.167 4.033 4.320 -0.199 0.000 0.207 137 K C 1.807 178.574 176.600 0.278 0.000 1.049 137 K CA 1.443 57.791 56.287 0.103 0.000 0.931 137 K CB -0.488 32.055 32.500 0.071 0.000 0.714 137 K HN 0.025 nan 8.250 nan 0.000 0.440 138 W N 1.274 122.640 121.300 0.109 0.000 2.358 138 W HA -0.084 4.421 4.660 -0.257 0.000 0.303 138 W C 1.990 178.559 176.519 0.083 0.000 1.208 138 W CA 0.531 57.940 57.345 0.107 0.000 1.274 138 W CB -0.820 28.712 29.460 0.121 0.000 1.138 138 W HN 0.072 nan 8.180 nan 0.000 0.515 139 I N 0.150 120.908 120.570 0.313 0.000 2.315 139 I HA -0.239 3.812 4.170 -0.199 0.000 0.248 139 I C 2.421 178.612 176.117 0.123 0.000 1.117 139 I CA 1.512 62.919 61.300 0.179 0.000 1.404 139 I CB -0.810 37.270 38.000 0.134 0.000 1.071 139 I HN -0.134 nan 8.210 nan 0.000 0.419 140 A N 0.337 123.239 122.820 0.137 0.000 2.119 140 A HA -0.031 4.169 4.320 -0.199 0.000 0.216 140 A C 1.511 179.153 177.584 0.096 0.000 1.152 140 A CA 0.718 52.815 52.037 0.099 0.000 0.708 140 A CB -0.545 18.514 19.000 0.097 0.000 0.805 140 A HN 0.494 nan 8.150 nan 0.000 0.460 141 S N -0.171 115.606 115.700 0.128 0.000 2.608 141 S HA 0.158 4.508 4.470 -0.199 0.000 0.261 141 S C 0.115 174.760 174.600 0.076 0.000 1.314 141 S CA -0.043 58.226 58.200 0.114 0.000 0.992 141 S CB 0.547 63.839 63.200 0.152 0.000 0.935 141 S HN 0.288 nan 8.310 nan 0.000 0.564 142 D N 0.342 120.782 120.400 0.067 0.000 2.349 142 D HA 0.064 4.585 4.640 -0.199 0.000 0.224 142 D C -0.114 176.210 176.300 0.039 0.000 1.029 142 D CA 0.419 54.448 54.000 0.048 0.000 0.879 142 D CB -0.394 40.436 40.800 0.050 0.000 0.906 142 D HN 0.489 nan 8.370 nan 0.000 0.528 143 N N 1.442 120.170 118.700 0.047 0.000 2.457 143 N HA 0.082 4.703 4.740 -0.199 0.000 0.250 143 N C 1.437 176.923 175.510 -0.041 0.000 0.982 143 N CA -0.248 52.825 53.050 0.039 0.000 0.941 143 N CB 1.325 39.862 38.487 0.083 0.000 1.120 143 N HN 0.013 nan 8.380 nan 0.000 0.505 144 I N 0.701 121.160 120.570 -0.186 0.000 2.454 144 I HA -0.048 4.003 4.170 -0.199 0.000 0.254 144 I C 0.999 176.854 176.117 -0.437 0.000 1.156 144 I CA 0.714 61.794 61.300 -0.367 0.000 1.433 144 I CB -0.189 37.483 38.000 -0.546 0.000 1.082 144 I HN 0.407 nan 8.210 nan 0.000 0.432 145 W N 1.249 122.540 121.300 -0.014 0.000 2.476 145 W HA 0.148 4.675 4.660 -0.222 0.000 0.281 145 W C 2.322 178.769 176.519 -0.120 0.000 1.230 145 W CA 0.108 57.417 57.345 -0.059 0.000 1.287 145 W CB -0.404 29.021 29.460 -0.060 0.000 1.108 145 W HN 0.048 nan 8.180 nan 0.000 0.567 146 L N 0.258 121.483 121.223 0.003 0.000 2.093 146 L HA -0.205 4.016 4.340 -0.199 0.000 0.208 146 L C 2.486 179.356 176.870 -0.001 0.000 1.085 146 L CA 1.279 55.993 54.840 -0.211 0.000 0.755 146 L CB -0.864 41.057 42.059 -0.229 0.000 0.904 146 L HN 0.094 nan 8.230 nan 0.000 0.435 147 Q N -0.270 119.558 119.800 0.046 0.000 2.084 147 Q HA -0.239 3.982 4.340 -0.199 0.000 0.202 147 Q C 2.308 178.359 176.000 0.084 0.000 0.978 147 Q CA 1.451 57.305 55.803 0.085 0.000 0.844 147 Q CB -0.160 28.586 28.738 0.014 0.000 0.898 147 Q HN 0.361 nan 8.270 nan 0.000 0.426 148 R N 0.503 121.026 120.500 0.038 0.000 2.096 148 R HA -0.138 4.082 4.340 -0.199 0.000 0.235 148 R C 2.140 178.519 176.300 0.132 0.000 1.127 148 R CA 1.201 57.350 56.100 0.081 0.000 0.968 148 R CB -0.227 30.138 30.300 0.108 0.000 0.861 148 R HN 0.241 nan 8.270 nan 0.000 0.440 149 A N 0.705 123.594 122.820 0.114 0.000 1.902 149 A HA -0.119 4.082 4.320 -0.199 0.000 0.217 149 A C 2.372 180.193 177.584 0.395 0.000 1.181 149 A CA 1.682 53.798 52.037 0.132 0.000 0.623 149 A CB -0.862 17.998 19.000 -0.233 0.000 0.818 149 A HN 0.535 nan 8.150 nan 0.000 0.443 150 A N -0.205 122.899 122.820 0.472 0.000 1.933 150 A HA -0.090 4.110 4.320 -0.199 0.000 0.218 150 A C 2.111 179.931 177.584 0.394 0.000 1.175 150 A CA 1.597 53.982 52.037 0.579 0.000 0.628 150 A CB -0.576 18.703 19.000 0.464 0.000 0.814 150 A HN 0.517 nan 8.150 nan 0.000 0.444 151 I N -0.837 119.849 120.570 0.194 0.000 2.286 151 I HA -0.167 3.884 4.170 -0.199 0.000 0.245 151 I C 1.948 178.009 176.117 -0.093 0.000 1.104 151 I CA 1.050 62.366 61.300 0.028 0.000 1.397 151 I CB -0.136 37.872 38.000 0.013 0.000 1.072 151 I HN 0.226 nan 8.210 nan 0.000 0.417 152 L N 0.004 121.209 121.223 -0.030 0.000 2.567 152 L HA 0.010 4.230 4.340 -0.199 0.000 0.225 152 L C 2.243 179.014 176.870 -0.165 0.000 1.119 152 L CA 0.098 54.833 54.840 -0.176 0.000 0.871 152 L CB -0.307 41.664 42.059 -0.146 0.000 1.036 152 L HN 0.287 nan 8.230 nan 0.000 0.459 153 F N 0.307 120.209 119.950 -0.079 0.000 2.269 153 F HA -0.155 4.258 4.527 -0.190 0.000 0.301 153 F C 1.936 177.510 175.800 -0.377 0.000 1.082 153 F CA 0.941 58.912 58.000 -0.049 0.000 1.360 153 F CB -0.571 38.552 39.000 0.205 0.000 1.041 153 F HN 0.046 nan 8.300 nan 0.000 0.512 154 Q N 0.634 119.614 119.800 -1.368 0.000 2.320 154 Q HA 0.095 4.316 4.340 -0.199 0.000 0.201 154 Q C 1.872 177.319 176.000 -0.922 0.000 0.910 154 Q CA -0.029 54.719 55.803 -1.758 0.000 0.946 154 Q CB 0.087 27.896 28.738 -1.548 0.000 1.062 154 Q HN 0.496 nan 8.270 nan 0.000 0.503 155 L N 1.329 122.203 121.223 -0.583 0.000 2.051 155 L HA -0.233 3.987 4.340 -0.199 0.000 0.214 155 L C 1.272 178.022 176.870 -0.200 0.000 1.076 155 L CA 1.999 56.596 54.840 -0.406 0.000 0.758 155 L CB 0.014 41.785 42.059 -0.480 0.000 0.890 155 L HN -0.007 nan 8.230 nan 0.000 0.433 156 K N -2.041 118.312 120.400 -0.079 0.000 2.410 156 K HA 0.031 4.232 4.320 -0.199 0.000 0.200 156 K C 1.240 177.973 176.600 0.221 0.000 1.023 156 K CA -0.124 56.209 56.287 0.077 0.000 1.149 156 K CB 0.105 32.659 32.500 0.090 0.000 0.859 156 K HN 0.211 nan 8.250 nan 0.000 0.514 157 Y N 1.885 122.152 120.300 -0.054 0.000 2.352 157 Y HA -0.122 4.410 4.550 -0.030 0.000 0.292 157 Y C 1.021 176.930 175.900 0.014 0.000 1.136 157 Y CA 0.031 58.108 58.100 -0.039 0.000 1.227 157 Y CB -0.345 38.050 38.460 -0.109 0.000 0.991 157 Y HN 0.043 nan 8.280 nan 0.000 0.545 158 K N -0.938 119.598 120.400 0.226 0.000 1.699 158 K HA -0.429 3.771 4.320 -0.199 0.000 0.127 158 K C 1.310 178.057 176.600 0.245 0.000 1.157 158 K CA 2.046 58.461 56.287 0.214 0.000 0.341 158 K CB -1.273 31.298 32.500 0.120 0.000 0.645 158 K HN 0.233 nan 8.250 nan 0.000 0.848 159 Q N 1.251 121.138 119.800 0.144 0.000 2.437 159 Q HA -0.076 4.145 4.340 -0.199 0.000 0.210 159 Q C 1.279 177.335 176.000 0.093 0.000 0.972 159 Q CA 1.132 57.011 55.803 0.125 0.000 0.903 159 Q CB -0.050 28.728 28.738 0.067 0.000 0.967 159 Q HN 0.256 nan 8.270 nan 0.000 0.486 160 K N -0.012 120.426 120.400 0.063 0.000 2.404 160 K HA 0.086 4.287 4.320 -0.199 0.000 0.194 160 K C 0.260 176.892 176.600 0.053 0.000 1.023 160 K CA -0.292 55.993 56.287 -0.004 0.000 1.094 160 K CB 0.135 32.547 32.500 -0.147 0.000 0.841 160 K HN 0.111 nan 8.250 nan 0.000 0.523 161 M N 2.455 122.106 119.600 0.085 0.000 2.261 161 M HA -0.082 4.279 4.480 -0.199 0.000 0.350 161 M C -0.224 176.003 176.300 -0.121 0.000 1.343 161 M CA 0.336 55.589 55.300 -0.078 0.000 1.003 161 M CB 0.329 32.624 32.600 -0.508 0.000 1.848 161 M HN -0.106 nan 8.290 nan 0.000 0.456 162 D N 4.536 124.860 120.400 -0.127 0.000 2.422 162 D HA 0.087 4.607 4.640 -0.199 0.000 0.227 162 D C 0.414 176.557 176.300 -0.262 0.000 1.190 162 D CA 0.198 54.124 54.000 -0.124 0.000 0.905 162 D CB 0.366 41.136 40.800 -0.050 0.000 1.034 162 D HN 0.799 nan 8.370 nan 0.000 0.507 163 E N 2.294 122.341 120.200 -0.255 0.000 2.051 163 E HA -0.183 4.048 4.350 -0.199 0.000 0.192 163 E C 1.356 177.805 176.600 -0.252 0.000 0.991 163 E CA 0.984 57.155 56.400 -0.382 0.000 0.799 163 E CB 0.288 29.935 29.700 -0.088 0.000 0.748 163 E HN 0.618 nan 8.360 nan 0.000 0.449 164 E N 0.540 120.724 120.200 -0.026 0.000 2.085 164 E HA -0.223 4.008 4.350 -0.199 0.000 0.194 164 E C 2.182 178.822 176.600 0.066 0.000 0.994 164 E CA 0.848 57.298 56.400 0.082 0.000 0.801 164 E CB -0.103 29.634 29.700 0.061 0.000 0.743 164 E HN 0.104 nan 8.360 nan 0.000 0.453 165 L N 0.986 122.194 121.223 -0.024 0.000 2.027 165 L HA -0.146 4.075 4.340 -0.199 0.000 0.206 165 L C 2.262 179.136 176.870 0.006 0.000 1.074 165 L CA 1.275 56.128 54.840 0.021 0.000 0.745 165 L CB -0.546 41.501 42.059 -0.020 0.000 0.898 165 L HN 0.118 nan 8.230 nan 0.000 0.433 166 L N -0.945 120.125 121.223 -0.255 0.000 1.990 166 L HA -0.233 3.988 4.340 -0.199 0.000 0.213 166 L C 2.231 178.919 176.870 -0.303 0.000 1.072 166 L CA 2.046 56.635 54.840 -0.417 0.000 0.755 166 L CB -0.848 40.733 42.059 -0.797 0.000 0.889 166 L HN 0.239 nan 8.230 nan 0.000 0.432 167 F N -2.021 117.839 119.950 -0.151 0.000 2.259 167 F HA -0.129 4.291 4.527 -0.178 0.000 0.298 167 F C 2.177 177.982 175.800 0.008 0.000 1.088 167 F CA 0.945 58.816 58.000 -0.217 0.000 1.358 167 F CB -1.296 37.562 39.000 -0.236 0.000 1.040 167 F HN 0.286 nan 8.300 nan 0.000 0.505 168 W N 1.041 122.399 121.300 0.097 0.000 2.379 168 W HA -0.141 4.389 4.660 -0.216 0.000 0.307 168 W C 2.139 178.701 176.519 0.071 0.000 1.200 168 W CA 1.737 59.133 57.345 0.085 0.000 1.297 168 W CB -0.422 29.067 29.460 0.048 0.000 1.140 168 W HN -0.032 nan 8.180 nan 0.000 0.507 169 I N 0.315 120.982 120.570 0.161 0.000 2.179 169 I HA -0.350 3.701 4.170 -0.199 0.000 0.242 169 I C 2.347 178.400 176.117 -0.106 0.000 1.088 169 I CA 1.629 62.919 61.300 -0.016 0.000 1.357 169 I CB -0.637 37.439 38.000 0.126 0.000 1.051 169 I HN -0.027 nan 8.210 nan 0.000 0.409 170 I N 0.604 121.158 120.570 -0.028 0.000 2.179 170 I HA -0.229 3.821 4.170 -0.199 0.000 0.242 170 I C 2.701 178.864 176.117 0.076 0.000 1.088 170 I CA 1.629 62.949 61.300 0.033 0.000 1.357 170 I CB -0.980 37.060 38.000 0.065 0.000 1.051 170 I HN 0.280 nan 8.210 nan 0.000 0.409 171 G N 0.194 109.026 108.800 0.053 0.000 2.469 171 G HA2 -0.257 3.583 3.960 -0.199 0.000 0.220 171 G HA3 -0.257 3.583 3.960 -0.199 0.000 0.220 171 G C 1.559 176.473 174.900 0.024 0.000 1.136 171 G CA 0.504 45.632 45.100 0.047 0.000 0.759 171 G HN 0.319 nan 8.290 nan 0.000 0.562 172 Q N -0.366 119.271 119.800 -0.272 0.000 2.224 172 Q HA 0.126 4.347 4.340 -0.199 0.000 0.203 172 Q C 2.298 178.205 176.000 -0.156 0.000 0.970 172 Q CA 0.708 56.324 55.803 -0.311 0.000 0.865 172 Q CB 0.045 28.433 28.738 -0.584 0.000 0.922 172 Q HN 0.524 nan 8.270 nan 0.000 0.445 173 L N -0.534 120.637 121.223 -0.088 0.000 2.766 173 L HA 0.091 4.311 4.340 -0.199 0.000 0.242 173 L C 1.650 178.483 176.870 -0.062 0.000 1.136 173 L CA 0.025 54.819 54.840 -0.076 0.000 0.933 173 L CB -0.039 41.993 42.059 -0.045 0.000 1.241 173 L HN 0.242 nan 8.230 nan 0.000 0.522 174 H N -2.311 116.729 119.070 -0.049 0.000 2.521 174 H HA 0.015 4.449 4.556 -0.203 0.000 0.286 174 H C 1.741 177.047 175.328 -0.036 0.000 1.034 174 H CA 1.322 57.354 56.048 -0.026 0.000 1.278 174 H CB -0.110 29.648 29.762 -0.008 0.000 1.386 174 H HN 0.050 nan 8.280 nan 0.000 0.567 175 S N -0.314 115.008 115.700 -0.631 0.000 2.575 175 S HA 0.035 4.385 4.470 -0.199 0.000 0.215 175 S C 0.735 175.214 174.600 -0.201 0.000 0.966 175 S CA 0.165 58.106 58.200 -0.431 0.000 0.911 175 S CB 0.023 62.936 63.200 -0.478 0.000 0.780 175 S HN 0.534 nan 8.310 nan 0.000 0.514 176 S N 1.922 117.528 115.700 -0.156 0.000 2.552 176 S HA 0.062 4.413 4.470 -0.199 0.000 0.289 176 S C 1.018 175.577 174.600 -0.070 0.000 1.304 176 S CA -0.181 57.961 58.200 -0.096 0.000 1.063 176 S CB 0.313 63.464 63.200 -0.082 0.000 0.848 176 S HN 0.114 nan 8.310 nan 0.000 0.499 177 K N 2.337 122.707 120.400 -0.050 0.000 2.444 177 K HA 0.119 4.319 4.320 -0.199 0.000 0.193 177 K C 0.281 176.873 176.600 -0.014 0.000 1.024 177 K CA 0.079 56.349 56.287 -0.028 0.000 1.077 177 K CB -0.208 32.281 32.500 -0.018 0.000 0.833 177 K HN 0.655 nan 8.250 nan 0.000 0.517 178 E N 0.915 121.100 120.200 -0.026 0.000 2.257 178 E HA -0.026 4.204 4.350 -0.199 0.000 0.278 178 E C 0.703 177.284 176.600 -0.032 0.000 1.049 178 E CA -0.280 56.113 56.400 -0.012 0.000 0.876 178 E CB 0.154 29.832 29.700 -0.036 0.000 1.035 178 E HN 0.088 nan 8.360 nan 0.000 0.419 179 F N 5.244 125.087 119.950 -0.178 0.000 2.091 179 F HA -0.215 4.199 4.527 -0.189 0.000 0.299 179 F C 1.047 176.667 175.800 -0.301 0.000 1.103 179 F CA 1.637 59.466 58.000 -0.286 0.000 1.228 179 F CB -0.174 38.552 39.000 -0.457 0.000 0.984 179 F HN 0.591 nan 8.300 nan 0.000 0.477 180 F N 0.114 119.951 119.950 -0.189 0.000 2.365 180 F HA -0.160 4.244 4.527 -0.204 0.000 0.300 180 F C 2.125 177.732 175.800 -0.321 0.000 1.090 180 F CA 0.495 58.292 58.000 -0.339 0.000 1.408 180 F CB -0.607 38.192 39.000 -0.335 0.000 1.060 180 F HN 0.022 nan 8.300 nan 0.000 0.534 181 I N -0.392 120.105 120.570 -0.122 0.000 2.339 181 I HA -0.177 3.874 4.170 -0.199 0.000 0.245 181 I C 2.225 178.267 176.117 -0.125 0.000 1.096 181 I CA 1.122 62.361 61.300 -0.100 0.000 1.408 181 I CB -1.498 36.451 38.000 -0.085 0.000 1.092 181 I HN 0.186 nan 8.210 nan 0.000 0.423 182 Q N 0.599 120.292 119.800 -0.179 0.000 2.096 182 Q HA -0.273 3.948 4.340 -0.199 0.000 0.204 182 Q C 2.188 178.061 176.000 -0.210 0.000 0.982 182 Q CA 1.852 57.557 55.803 -0.163 0.000 0.850 182 Q CB -0.185 28.461 28.738 -0.154 0.000 0.901 182 Q HN 0.226 nan 8.270 nan 0.000 0.422 183 K N 0.811 120.949 120.400 -0.436 0.000 2.097 183 K HA -0.061 4.139 4.320 -0.199 0.000 0.205 183 K C 1.812 178.363 176.600 -0.083 0.000 1.050 183 K CA 1.269 57.318 56.287 -0.397 0.000 0.938 183 K CB -0.376 31.604 32.500 -0.867 0.000 0.718 183 K HN 0.183 nan 8.250 nan 0.000 0.442 184 A N 0.635 123.444 122.820 -0.018 0.000 1.933 184 A HA -0.086 4.114 4.320 -0.199 0.000 0.218 184 A C 2.205 179.847 177.584 0.097 0.000 1.175 184 A CA 1.561 53.688 52.037 0.149 0.000 0.628 184 A CB -0.631 18.439 19.000 0.115 0.000 0.814 184 A HN 0.341 nan 8.150 nan 0.000 0.444 185 I N -0.340 120.250 120.570 0.034 0.000 2.226 185 I HA -0.218 3.833 4.170 -0.199 0.000 0.245 185 I C 2.715 178.879 176.117 0.079 0.000 1.100 185 I CA 1.164 62.488 61.300 0.040 0.000 1.374 185 I CB -0.623 37.400 38.000 0.039 0.000 1.057 185 I HN 0.403 nan 8.210 nan 0.000 0.413 186 G N 0.161 109.007 108.800 0.076 0.000 2.446 186 G HA2 -0.302 3.538 3.960 -0.199 0.000 0.217 186 G HA3 -0.302 3.538 3.960 -0.199 0.000 0.217 186 G C 1.388 176.407 174.900 0.198 0.000 1.168 186 G CA 0.514 45.675 45.100 0.103 0.000 0.771 186 G HN 0.437 nan 8.290 nan 0.000 0.551 187 W N 0.892 122.185 121.300 -0.012 0.000 2.379 187 W HA -0.017 4.616 4.660 -0.044 0.000 0.307 187 W C 2.474 179.013 176.519 0.033 0.000 1.200 187 W CA 1.120 58.473 57.345 0.014 0.000 1.297 187 W CB -0.904 28.558 29.460 0.003 0.000 1.140 187 W HN 0.085 nan 8.180 nan 0.000 0.507 188 V N 1.220 121.167 119.914 0.055 0.000 2.427 188 V HA -0.256 3.745 4.120 -0.199 0.000 0.248 188 V C 2.407 178.516 176.094 0.026 0.000 1.051 188 V CA 2.126 64.355 62.300 -0.118 0.000 1.048 188 V CB -0.565 31.131 31.823 -0.211 0.000 0.666 188 V HN 0.163 nan 8.190 nan 0.000 0.456 189 L N -0.441 120.841 121.223 0.098 0.000 2.056 189 L HA -0.148 4.072 4.340 -0.199 0.000 0.207 189 L C 2.763 179.762 176.870 0.215 0.000 1.078 189 L CA 2.010 56.954 54.840 0.174 0.000 0.749 189 L CB -0.683 41.490 42.059 0.190 0.000 0.901 189 L HN 0.255 nan 8.230 nan 0.000 0.433 190 R N 0.226 120.858 120.500 0.221 0.000 2.081 190 R HA -0.230 3.991 4.340 -0.199 0.000 0.235 190 R C 2.235 178.685 176.300 0.250 0.000 1.131 190 R CA 1.836 58.084 56.100 0.246 0.000 0.960 190 R CB -0.010 30.445 30.300 0.259 0.000 0.856 190 R HN 0.218 nan 8.270 nan 0.000 0.436 191 E N -0.357 119.989 120.200 0.243 0.000 2.047 191 E HA -0.215 4.015 4.350 -0.199 0.000 0.191 191 E C 1.662 178.362 176.600 0.167 0.000 0.987 191 E CA 1.299 57.814 56.400 0.193 0.000 0.799 191 E CB -0.460 29.306 29.700 0.111 0.000 0.752 191 E HN 0.373 nan 8.360 nan 0.000 0.449 192 Y N 0.317 120.634 120.300 0.029 0.000 2.352 192 Y HA 0.005 4.442 4.550 -0.188 0.000 0.292 192 Y C 1.909 177.855 175.900 0.076 0.000 1.136 192 Y CA 1.178 59.287 58.100 0.015 0.000 1.227 192 Y CB -0.590 37.838 38.460 -0.052 0.000 0.991 192 Y HN 0.128 nan 8.280 nan 0.000 0.545 193 A N 0.044 122.884 122.820 0.033 0.000 2.125 193 A HA -0.161 4.039 4.320 -0.199 0.000 0.219 193 A C 2.149 179.720 177.584 -0.023 0.000 1.156 193 A CA 1.428 53.474 52.037 0.015 0.000 0.671 193 A CB -0.498 18.605 19.000 0.172 0.000 0.794 193 A HN 0.511 nan 8.150 nan 0.000 0.459 194 K N -0.965 119.429 120.400 -0.009 0.000 2.283 194 K HA -0.047 4.154 4.320 -0.199 0.000 0.202 194 K C 1.609 178.166 176.600 -0.071 0.000 1.048 194 K CA 1.562 57.840 56.287 -0.014 0.000 0.948 194 K CB -0.093 32.420 32.500 0.022 0.000 0.742 194 K HN 0.443 nan 8.250 nan 0.000 0.458 195 T N 0.071 114.520 114.554 -0.176 0.000 3.004 195 T HA -0.021 4.209 4.350 -0.199 0.000 0.243 195 T C 0.464 175.003 174.700 -0.267 0.000 1.020 195 T CA 0.512 62.486 62.100 -0.209 0.000 1.145 195 T CB 0.057 68.800 68.868 -0.207 0.000 0.876 195 T HN 0.187 nan 8.240 nan 0.000 0.449 196 N N 1.198 119.614 118.700 -0.473 0.000 2.727 196 N HA 0.215 4.836 4.740 -0.199 0.000 0.252 196 N C -2.444 172.997 175.510 -0.114 0.000 1.283 196 N CA -1.712 51.171 53.050 -0.277 0.000 0.782 196 N CB 1.671 39.979 38.487 -0.298 0.000 1.199 196 N HN -0.048 nan 8.380 nan 0.000 0.520 197 P HA -0.084 nan 4.420 nan 0.000 0.217 197 P C 0.534 177.996 177.300 0.270 0.000 1.150 197 P CA 1.004 64.211 63.100 0.178 0.000 0.832 197 P CB 0.390 32.212 31.700 0.203 0.000 0.787 198 D N -0.576 119.964 120.400 0.233 0.000 2.123 198 D HA -0.110 4.411 4.640 -0.199 0.000 0.196 198 D C 2.029 178.439 176.300 0.183 0.000 0.992 198 D CA 1.010 55.132 54.000 0.203 0.000 0.833 198 D CB -0.768 40.130 40.800 0.164 0.000 0.954 198 D HN -0.028 nan 8.370 nan 0.000 0.455 199 V N 0.422 120.454 119.914 0.196 0.000 2.427 199 V HA -0.166 3.835 4.120 -0.199 0.000 0.248 199 V C 2.573 178.845 176.094 0.296 0.000 1.051 199 V CA 0.876 63.326 62.300 0.251 0.000 1.048 199 V CB -0.241 31.796 31.823 0.355 0.000 0.666 199 V HN 0.056 nan 8.190 nan 0.000 0.456 200 V N -0.898 119.212 119.914 0.327 0.000 2.379 200 V HA -0.241 3.759 4.120 -0.199 0.000 0.245 200 V C 2.094 178.342 176.094 0.257 0.000 1.044 200 V CA 2.027 64.539 62.300 0.352 0.000 1.036 200 V CB -0.679 31.343 31.823 0.332 0.000 0.664 200 V HN 0.754 nan 8.190 nan 0.000 0.453 201 W N 1.108 122.405 121.300 -0.005 0.000 2.335 201 W HA -0.209 4.330 4.660 -0.202 0.000 0.311 201 W C 2.500 178.928 176.519 -0.152 0.000 1.213 201 W CA 2.269 59.511 57.345 -0.171 0.000 1.274 201 W CB -0.116 28.988 29.460 -0.594 0.000 1.148 201 W HN 0.295 nan 8.180 nan 0.000 0.498 202 E N 0.049 120.253 120.200 0.007 0.000 2.077 202 E HA -0.282 3.949 4.350 -0.199 0.000 0.193 202 E C 1.973 178.456 176.600 -0.195 0.000 0.989 202 E CA 1.505 57.844 56.400 -0.100 0.000 0.800 202 E CB -1.091 28.604 29.700 -0.009 0.000 0.746 202 E HN 0.418 nan 8.360 nan 0.000 0.452 203 Y N 0.839 120.977 120.300 -0.270 0.000 2.145 203 Y HA -0.203 4.235 4.550 -0.186 0.000 0.286 203 Y C 2.321 178.035 175.900 -0.310 0.000 1.145 203 Y CA 1.734 59.597 58.100 -0.394 0.000 1.148 203 Y CB -0.333 37.769 38.460 -0.598 0.000 0.981 203 Y HN -0.142 nan 8.280 nan 0.000 0.507 204 V N 0.604 120.390 119.914 -0.213 0.000 2.626 204 V HA -0.243 3.757 4.120 -0.199 0.000 0.252 204 V C 1.956 177.783 176.094 -0.445 0.000 1.067 204 V CA 1.808 63.933 62.300 -0.293 0.000 1.081 204 V CB -0.503 31.205 31.823 -0.192 0.000 0.686 204 V HN 0.449 nan 8.190 nan 0.000 0.468 205 Q N -0.294 119.184 119.800 -0.537 0.000 2.432 205 Q HA 0.031 4.252 4.340 -0.199 0.000 0.205 205 Q C 1.018 176.797 176.000 -0.369 0.000 0.945 205 Q CA 0.768 56.273 55.803 -0.498 0.000 0.924 205 Q CB -0.084 28.304 28.738 -0.583 0.000 1.016 205 Q HN 0.733 nan 8.270 nan 0.000 0.503 206 N N -0.161 118.294 118.700 -0.407 0.000 2.160 206 N HA 0.106 4.727 4.740 -0.199 0.000 0.226 206 N C -0.753 174.501 175.510 -0.425 0.000 1.256 206 N CA -0.076 52.763 53.050 -0.352 0.000 0.890 206 N CB 0.803 39.116 38.487 -0.290 0.000 1.116 206 N HN 0.005 nan 8.380 nan 0.000 0.517 207 N N 0.694 119.051 118.700 -0.571 0.000 2.235 207 N HA 0.165 4.786 4.740 -0.199 0.000 0.293 207 N C -1.240 173.976 175.510 -0.490 0.000 1.083 207 N CA -0.424 52.249 53.050 -0.628 0.000 0.801 207 N CB 2.078 39.902 38.487 -1.104 0.000 1.559 207 N HN 0.072 nan 8.380 nan 0.000 0.472 208 E N 1.502 121.452 120.200 -0.416 0.000 2.384 208 E HA 0.274 4.505 4.350 -0.199 0.000 0.266 208 E C -0.487 175.996 176.600 -0.195 0.000 1.012 208 E CA 0.333 56.571 56.400 -0.270 0.000 0.901 208 E CB 0.986 30.577 29.700 -0.182 0.000 0.967 208 E HN 0.277 nan 8.360 nan 0.000 0.435 209 L N 1.293 122.481 121.223 -0.058 0.000 2.424 209 L HA 0.497 4.718 4.340 -0.199 0.000 0.258 209 L C -0.293 176.598 176.870 0.036 0.000 0.995 209 L CA -1.172 53.688 54.840 0.035 0.000 0.821 209 L CB 1.859 43.926 42.059 0.013 0.000 1.383 209 L HN 0.552 nan 8.230 nan 0.000 0.410 210 A N 2.022 124.869 122.820 0.046 0.000 2.520 210 A HA 0.279 4.479 4.320 -0.199 0.000 0.235 210 A C -1.800 175.783 177.584 -0.001 0.000 1.065 210 A CA -0.644 51.401 52.037 0.013 0.000 0.764 210 A CB -0.234 18.764 19.000 -0.002 0.000 1.002 210 A HN 0.624 nan 8.150 nan 0.000 0.502 211 P HA -0.199 nan 4.420 nan 0.000 0.216 211 P C 1.625 178.921 177.300 -0.007 0.000 1.154 211 P CA 1.140 64.234 63.100 -0.011 0.000 0.865 211 P CB 0.017 31.712 31.700 -0.009 0.000 0.789 212 L N -0.652 120.568 121.223 -0.006 0.000 2.042 212 L HA -0.147 4.073 4.340 -0.199 0.000 0.210 212 L C 2.118 178.978 176.870 -0.016 0.000 1.076 212 L CA 2.071 56.906 54.840 -0.009 0.000 0.749 212 L CB -1.418 40.634 42.059 -0.011 0.000 0.893 212 L HN -0.137 nan 8.230 nan 0.000 0.432 213 S N -0.437 115.254 115.700 -0.014 0.000 2.356 213 S HA -0.233 4.117 4.470 -0.199 0.000 0.223 213 S C 1.960 176.577 174.600 0.027 0.000 1.032 213 S CA 1.676 59.880 58.200 0.007 0.000 1.005 213 S CB -0.350 62.865 63.200 0.025 0.000 0.867 213 S HN 0.498 nan 8.310 nan 0.000 0.449 214 K N 1.301 121.708 120.400 0.012 0.000 2.025 214 K HA -0.073 4.128 4.320 -0.199 0.000 0.207 214 K C 2.401 179.007 176.600 0.011 0.000 1.049 214 K CA 1.121 57.409 56.287 0.001 0.000 0.933 214 K CB -0.135 32.340 32.500 -0.041 0.000 0.714 214 K HN 0.147 nan 8.250 nan 0.000 0.438 215 R N 0.554 121.057 120.500 0.005 0.000 2.083 215 R HA -0.146 4.074 4.340 -0.199 0.000 0.237 215 R C 1.956 178.263 176.300 0.011 0.000 1.137 215 R CA 1.858 57.963 56.100 0.009 0.000 0.951 215 R CB -0.029 30.272 30.300 0.001 0.000 0.851 215 R HN 0.227 nan 8.270 nan 0.000 0.434 216 E N 0.172 120.377 120.200 0.009 0.000 2.106 216 E HA -0.140 4.091 4.350 -0.199 0.000 0.192 216 E C 1.906 178.534 176.600 0.047 0.000 0.984 216 E CA 1.171 57.577 56.400 0.009 0.000 0.806 216 E CB -0.242 29.462 29.700 0.006 0.000 0.750 216 E HN 0.485 nan 8.360 nan 0.000 0.458 217 A N 1.802 124.670 122.820 0.080 0.000 1.940 217 A HA -0.143 4.057 4.320 -0.199 0.000 0.219 217 A C 2.163 179.839 177.584 0.152 0.000 1.176 217 A CA 1.474 53.589 52.037 0.130 0.000 0.631 217 A CB -0.647 18.436 19.000 0.139 0.000 0.814 217 A HN 0.378 nan 8.150 nan 0.000 0.446 218 I N -3.937 116.714 120.570 0.134 0.000 3.891 218 I HA 0.274 4.325 4.170 -0.199 0.000 0.331 218 I C 1.439 177.633 176.117 0.129 0.000 1.406 218 I CA 0.341 61.767 61.300 0.211 0.000 1.139 218 I CB -0.024 38.150 38.000 0.291 0.000 1.056 218 I HN 0.180 nan 8.210 nan 0.000 0.399 219 K N 1.232 121.629 120.400 -0.003 0.000 2.089 219 K HA -0.233 3.968 4.320 -0.199 0.000 0.210 219 K C 1.704 178.175 176.600 -0.215 0.000 1.048 219 K CA 2.100 58.289 56.287 -0.164 0.000 0.926 219 K CB -0.077 32.224 32.500 -0.332 0.000 0.714 219 K HN 0.560 nan 8.250 nan 0.000 0.448 220 H N -0.325 118.809 119.070 0.107 0.000 2.406 220 H HA 0.033 4.467 4.556 -0.203 0.000 0.304 220 H C 2.167 177.545 175.328 0.084 0.000 1.042 220 H CA 1.274 57.370 56.048 0.080 0.000 1.360 220 H CB -0.173 29.630 29.762 0.068 0.000 1.448 220 H HN 0.348 nan 8.280 nan 0.000 0.553 221 I N 1.107 121.833 120.570 0.260 0.000 3.001 221 I HA -0.106 3.945 4.170 -0.199 0.000 0.268 221 I C 2.103 178.337 176.117 0.194 0.000 1.267 221 I CA 0.839 62.273 61.300 0.223 0.000 1.472 221 I CB -0.326 37.890 38.000 0.360 0.000 1.089 221 I HN 0.058 nan 8.210 nan 0.000 0.468 222 K N 0.750 121.296 120.400 0.242 0.000 2.280 222 K HA -0.155 4.045 4.320 -0.199 0.000 0.202 222 K C 1.602 178.228 176.600 0.044 0.000 1.047 222 K CA 1.019 57.434 56.287 0.213 0.000 0.942 222 K CB -0.323 32.329 32.500 0.253 0.000 0.739 222 K HN 0.406 nan 8.250 nan 0.000 0.457 223 Q N 1.174 120.984 119.800 0.017 0.000 2.172 223 Q HA -0.053 4.167 4.340 -0.199 0.000 0.200 223 Q C 1.359 177.265 176.000 -0.157 0.000 0.964 223 Q CA 1.346 57.125 55.803 -0.040 0.000 0.855 223 Q CB -0.333 28.402 28.738 -0.006 0.000 0.918 223 Q HN 0.507 nan 8.270 nan 0.000 0.444 224 N N -0.319 118.214 118.700 -0.278 0.000 2.244 224 N HA -0.111 4.509 4.740 -0.199 0.000 0.183 224 N C 0.930 175.960 175.510 -0.801 0.000 1.016 224 N CA 1.131 53.830 53.050 -0.585 0.000 0.866 224 N CB -0.112 37.848 38.487 -0.879 0.000 0.980 224 N HN 0.314 nan 8.380 nan 0.000 0.430 225 Y N -0.986 119.045 120.300 -0.449 0.000 2.483 225 Y HA 0.425 4.854 4.550 -0.201 0.000 0.258 225 Y C 1.291 176.992 175.900 -0.332 0.000 1.083 225 Y CA 0.201 57.937 58.100 -0.605 0.000 1.283 225 Y CB 0.410 37.963 38.460 -1.513 0.000 1.178 225 Y HN 0.007 nan 8.280 nan 0.000 0.515 226 G N 1.087 109.835 108.800 -0.088 0.000 2.690 226 G HA2 -0.173 3.668 3.960 -0.199 0.000 0.686 226 G HA3 -0.173 3.668 3.960 -0.199 0.000 0.686 226 G C -1.087 173.890 174.900 0.128 0.000 1.277 226 G CA -0.833 44.277 45.100 0.017 0.000 0.799 226 G HN 0.099 nan 8.290 nan 0.000 0.613 227 I N 1.959 122.601 120.570 0.119 0.000 2.359 227 I HA 0.199 4.249 4.170 -0.199 0.000 0.284 227 I C 0.131 176.312 176.117 0.107 0.000 1.018 227 I CA -1.001 60.387 61.300 0.146 0.000 1.173 227 I CB 1.192 39.258 38.000 0.111 0.000 1.326 227 I HN 0.369 nan 8.210 nan 0.000 0.462 228 N N 5.069 123.843 118.700 0.123 0.000 2.454 228 N HA 0.035 4.656 4.740 -0.199 0.000 0.254 228 N C -0.206 175.339 175.510 0.058 0.000 1.228 228 N CA 0.198 53.299 53.050 0.085 0.000 0.900 228 N CB 0.296 38.836 38.487 0.089 0.000 1.089 228 N HN 0.528 nan 8.380 nan 0.000 0.449 229 N N 1.120 119.846 118.700 0.043 0.000 2.412 229 N HA -0.045 4.575 4.740 -0.199 0.000 0.254 229 N C 0.839 176.365 175.510 0.026 0.000 1.232 229 N CA -0.003 53.066 53.050 0.030 0.000 0.880 229 N CB 0.980 39.481 38.487 0.024 0.000 1.076 229 N HN 0.471 nan 8.380 nan 0.000 0.458 230 E N 1.967 122.179 120.200 0.020 0.000 2.307 230 E HA 0.050 4.281 4.350 -0.199 0.000 0.195 230 E C -0.152 176.454 176.600 0.008 0.000 0.975 230 E CA 0.438 56.846 56.400 0.013 0.000 0.878 230 E CB 0.283 29.989 29.700 0.010 0.000 0.845 230 E HN 0.551 nan 8.360 nan 0.000 0.488 231 K N 0.000 120.405 120.400 0.009 0.000 2.780 231 K HA 0.000 4.201 4.320 -0.199 0.000 0.191 231 K CA 0.000 56.291 56.287 0.006 0.000 0.838 231 K CB 0.000 32.503 32.500 0.005 0.000 1.064 231 K HN 0.000 nan 8.250 nan 0.000 0.543